Compound Detail
CHEMBL1461574
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Basic Information
| ChEMBL ID | CHEMBL1461574 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWTVRHAEVXUNGT-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
514.3
MW (Da)
4.56
ALogP
6
HBA
1
HBD
98.8
PSA (Ų)
0.52
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
EC50 2 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.5 | 5.5 | 3190.0 | 1 |
| Hexokinase HKDC1 CHEMBL1741200 | IC50 | 5.13 | 4.865 | 7390.0 | 2 |
| Estrogen receptor CHEMBL206 | IC50 | 5.06 | 5.06 | 8688.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.72 | 4.68 | 19006.0 | 2 |
| Ephrin type-A receptor 4 CHEMBL1293259 | IC50 | 4.59 | 4.59 | 25800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3190.0 | nM | 5.5 | PubChem BioAssay. Dose Response confirmation of small molecule inhibitors origin... | - |
| Hexokinase HKDC1 | IC50 | = | 7390.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Estrogen receptor | IC50 | = | 8688.31 | nM | 5.06 | PUBCHEM_BIOASSAY: Estrogen Receptor-alpha Coactivator Binding Inhibitors Dose Re... | - |
| Unchecked | EC50 | = | 19006.0 | nM | 4.72 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 22760.0 | nM | 4.64 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Hexokinase HKDC1 | IC50 | = | 25300.0 | nM | 4.6 | PUBCHEM_BIOASSAY: Dose Response confirmation of inhibitors of hexokinase domain ... | - |
| Ephrin type-A receptor 4 | IC50 | = | 25800.0 | nM | 4.59 | PUBCHEM_BIOASSAY: Colorimetric assay for HTS discovery of chemical inhibitors of... | - |
Data from ChEMBL 36 via Core Engine